[QE-users] Restart of hp.x

[Iurii TIMROV]

Dear Pallavi,


You can restart the HP calculation by using the keywords perturb_only_atom, start_q, last_q, and others (please see the documentation). This will work since the data is stored on the disc. But note that there is no automatic restart option (e.g. by specifying restart=.true. or the like).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Chame Pallavi <chame.pallavi at students.iiserpune.ac.in>
Sent: Tuesday, January 17, 2023 2:17:49 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Restart of hp.x


Dear all,


I am doing hp.x calculation for DFT+U+V using Quantum Espresso version 7.0. While the calculation was going on, it got killed due to failure of one of the nodes on which it is running. Is there any possibility to restart the calculation instead of starting it from the beginning ?

Thank You.

Pallavi

PhD Department of Chemistry

Indian Institute of Science Education and Research.
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